smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O ZINC000014587000 291603406 /nfs/dbraw/zinc/60/34/06/291603406.db2.gz CUIZSIJMLPQKRE-UHFFFAOYSA-N 0 1 454.478 5.912 1 10 biogenic,in-vitro JKCFMN O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1cc(Cl)ccc1Cl ZINC000001213187 562919835 /nfs/dbraw/zinc/91/98/35/562919835.db2.gz KDKVLAFZMJRTEA-UHFFFAOYSA-N 0 1 460.338 6.026 1 10 in-vitro JKCFMN Cc1ccc(C)n1-c1ccccc1[C@H]1C=Cn2c(=O)[nH]nc3c(OC(C)C)c(OC(C)C)c(=O)c1c2-3 ZINC000001650072 562922393 /nfs/dbraw/zinc/92/23/93/562922393.db2.gz PNFHIVLFAPPWPH-HXUWFJFHSA-N 0 1 486.572 5.047 1 10 JKCFMN CC1(CCCCN2CCOCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755453 562988454 /nfs/dbraw/zinc/98/84/54/562988454.db2.gz BNLWYTFABGODBZ-UHFFFAOYSA-N 0 1 461.606 5.298 1 10 JKCFMN CCN1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805178 562995124 /nfs/dbraw/zinc/99/51/24/562995124.db2.gz OIDAOTIYTAARMN-QGZVFWFLSA-N 0 1 455.190 5.088 1 10 JKCFMN CCN1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805176 562995199 /nfs/dbraw/zinc/99/51/99/562995199.db2.gz OIDAOTIYTAARMN-KRWDZBQOSA-N 0 1 455.190 5.088 1 10 JKCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1 ZINC000013863487 563003475 /nfs/dbraw/zinc/00/34/75/563003475.db2.gz NGJTWMLGMSPEFY-QNEJGDQOSA-N 0 1 496.015 5.224 1 10 JKCFMN Cc1cccc2c1nc1cc(Br)c(N)cc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026841764 563036841 /nfs/dbraw/zinc/03/68/41/563036841.db2.gz XHOHPXNKBWOITD-UHFFFAOYSA-N 0 1 471.380 5.156 1 10 JKCFMN Cc1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000026842241 563036926 /nfs/dbraw/zinc/03/69/26/563036926.db2.gz BWBLQLLMSSATES-UHFFFAOYSA-N 0 1 489.000 6.476 1 10 JKCFMN Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4cc(Cl)ccc43)cc2)cc1 ZINC000026938662 563037695 /nfs/dbraw/zinc/03/76/95/563037695.db2.gz MDEOIKOZFKQIOM-UHFFFAOYSA-N 0 1 474.973 6.168 1 10 JKCFMN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1 ZINC000026941405 563037752 /nfs/dbraw/zinc/03/77/52/563037752.db2.gz SJYLUALWWVEWRG-UHFFFAOYSA-N 0 1 457.939 5.174 1 10 JKCFMN CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc21 ZINC000027731513 563050671 /nfs/dbraw/zinc/05/06/71/563050671.db2.gz PPQQSZUFYWVEQS-UHFFFAOYSA-N 0 1 485.407 5.332 1 10 JKCFMN CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2nc2cc(I)ccc21 ZINC000029332965 563100645 /nfs/dbraw/zinc/10/06/45/563100645.db2.gz MFRKNLSMYJWFHX-UHFFFAOYSA-N 0 1 498.324 5.956 1 10 JKCFMN CSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1 ZINC000034209848 563112523 /nfs/dbraw/zinc/11/25/23/563112523.db2.gz HXHMYYGSMXXGJS-UHFFFAOYSA-N 0 1 475.035 5.786 1 10 JKCFMN COc1cccc2c(-c3cc(Br)c4c(c3[O-])[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000039145271 563136263 /nfs/dbraw/zinc/13/62/63/563136263.db2.gz ODXXMDWIJYWOAK-ZIAGYGMSSA-N 0 1 456.380 5.896 1 10 JKCFMN COc1ccc2c(c1)[C@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378985 563137082 /nfs/dbraw/zinc/13/70/82/563137082.db2.gz WGUGCNCYMARFHZ-ROJLCIKYSA-N 0 1 460.621 6.428 1 10 JKCFMN O=c1cc(CSc2nnc(-c3ccncc3)o2)[nH]n1-c1c2ccccc2nc2ccc(Cl)cc21 ZINC000049067924 563200889 /nfs/dbraw/zinc/20/08/89/563200889.db2.gz DGBJBTKTTBCTBS-UHFFFAOYSA-N 0 1 486.944 5.371 1 10 JKCFMN CC(=O)c1ccc(N2CCN(Cc3cc(-c4ccnc5cc(Cl)ccc54)ccc3O)CC2)cc1 ZINC000053166836 563205136 /nfs/dbraw/zinc/20/51/36/563205136.db2.gz MRGPUJBIFREFAW-UHFFFAOYSA-N 0 1 471.988 5.786 1 10 JKCFMN COc1cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C ZINC000059086267 563208828 /nfs/dbraw/zinc/20/88/28/563208828.db2.gz IFIXCYWLTZMGQX-WOJGMQOQSA-N 0 1 478.585 6.816 1 10 JKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)ccc21 ZINC000026938180 563037571 /nfs/dbraw/zinc/03/75/71/563037571.db2.gz XHBMXGZTFHERDB-UHFFFAOYSA-N 0 1 461.465 5.531 1 10 JKCFMN COc1c(O)c2c(O)cc(-c3ccccc3)oc-2c(CN(c2ccccc2)c2ccccc2)c1=O ZINC000029127608 563095769 /nfs/dbraw/zinc/09/57/69/563095769.db2.gz IQTKEJQRIZZCPA-UHFFFAOYSA-N 0 1 465.505 6.218 1 10 JKCFMN COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378986 563137069 /nfs/dbraw/zinc/13/70/69/563137069.db2.gz WGUGCNCYMARFHZ-ZWXJPIIXSA-N 0 1 460.621 6.428 1 10 JKCFMN CN(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201483 563178146 /nfs/dbraw/zinc/17/81/46/563178146.db2.gz DJVRJXHKZLPILB-OAQYLSRUSA-N 0 1 468.066 5.919 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045230787 563181207 /nfs/dbraw/zinc/18/12/07/563181207.db2.gz YDRLXFKXZJHQFF-MHZLTWQESA-N 0 1 470.440 7.107 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323374 563188909 /nfs/dbraw/zinc/18/89/09/563188909.db2.gz HFNIGVRJXHFEMY-SFHVURJKSA-N 0 1 457.948 6.342 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323374 563188910 /nfs/dbraw/zinc/18/89/10/563188910.db2.gz HFNIGVRJXHFEMY-SFHVURJKSA-N 0 1 457.948 6.342 1 10 JKCFMN C[C@H](c1ccccc1)N1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1 ZINC000049037081 563199078 /nfs/dbraw/zinc/19/90/78/563199078.db2.gz BMJCQIUKICOIHH-GOSISDBHSA-N 0 1 461.013 5.228 1 10 JKCFMN CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)cc1OC ZINC000053151296 563205093 /nfs/dbraw/zinc/20/50/93/563205093.db2.gz RXMGQNSUTKOJFE-UHFFFAOYSA-N 0 1 464.009 7.794 1 10 JKCFMN CC(C)CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c([O-])c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000033246151 519608905 /nfs/dbraw/zinc/60/89/05/519608905.db2.gz IVCDQEWYXBNGOX-DCHBGAPASA-N 0 1 498.664 5.074 1 10 JKCFMN CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)[N-]c1ccc(N=Nc3ccc(N(C)C)cc3)cc1)[N@H+]2C ZINC000026836473 563036554 /nfs/dbraw/zinc/03/65/54/563036554.db2.gz YFRYSHSHJHHONT-RHIXVBKLSA-N 0 1 495.649 5.296 1 10 JKCFMN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(NC(C)=O)cccc32)c(OC)c1 ZINC000026841606 563036788 /nfs/dbraw/zinc/03/67/88/563036788.db2.gz ZMCARXCFFVAZAG-UHFFFAOYSA-N 0 1 478.574 5.250 1 10 JKCFMN CCN(CC)/N=N/c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026935937 563037482 /nfs/dbraw/zinc/03/74/82/563037482.db2.gz XWQDCUYRPQUYHV-ORIPQNMZSA-N 0 1 462.579 5.844 1 10 JKCFMN CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc21 ZINC000029341428 563101051 /nfs/dbraw/zinc/10/10/51/563101051.db2.gz SZOYVORXNHKYPS-UHFFFAOYSA-N 0 1 465.351 6.423 1 10 JKCFMN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+]2CCCCC2)nc1CSc1ccccc1 ZINC000040421246 563141558 /nfs/dbraw/zinc/14/15/58/563141558.db2.gz DVXLFZBUEFTGRR-UHFFFAOYSA-N 0 1 466.603 5.404 1 10 JKCFMN O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000043202577 563168570 /nfs/dbraw/zinc/16/85/70/563168570.db2.gz JNMUCKVGXHVNOV-UHFFFAOYSA-N 0 1 483.701 5.379 1 10 JKCFMN CN(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187303 563174363 /nfs/dbraw/zinc/17/43/63/563174363.db2.gz AZDCECKQUJTDOU-OAQYLSRUSA-N 0 1 451.611 5.405 1 10 JKCFMN COc1ccccc1NC(=O)O[C@@H](COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1 ZINC000045228517 563180461 /nfs/dbraw/zinc/18/04/61/563180461.db2.gz RKROHGIMTCVTMN-RUZDIDTESA-N 0 1 473.573 5.063 1 10 JKCFMN COc1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045289944 563184742 /nfs/dbraw/zinc/18/47/42/563184742.db2.gz BDWUSBKVJNXKAQ-HHHXNRCGSA-N 0 1 488.543 6.530 1 10 JKCFMN C[C@@H](c1ccccc1)N1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1 ZINC000049037079 563199099 /nfs/dbraw/zinc/19/90/99/563199099.db2.gz BMJCQIUKICOIHH-SFHVURJKSA-N 0 1 461.013 5.228 1 10 JKCFMN CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1[O-])CC2 ZINC000011971535 562958042 /nfs/dbraw/zinc/95/80/42/562958042.db2.gz STUYAGPCGOUCIB-RPWUZVMVSA-N 0 1 483.033 5.141 1 10 JKCFMN CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccccc4OC(C)C)ccc3n2)CC1 ZINC000013671931 562982623 /nfs/dbraw/zinc/98/26/23/562982623.db2.gz IRDRTSOHHWQSKF-JLHYYAGUSA-N 0 1 458.606 5.124 1 10 JKCFMN CCCN1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805180 562995189 /nfs/dbraw/zinc/99/51/89/562995189.db2.gz BZIBNCUWDSRNQB-SFHVURJKSA-N 0 1 469.217 5.478 1 10 JKCFMN COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2cc(Cl)ccc21 ZINC000026001524 563021318 /nfs/dbraw/zinc/02/13/18/563021318.db2.gz FNDBDNQWFRJRLD-UHFFFAOYSA-N 0 1 457.854 6.606 1 10 JKCFMN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc32)cc1 ZINC000026658966 563032591 /nfs/dbraw/zinc/03/25/91/563032591.db2.gz CZPVHNQIEXTQTA-UHFFFAOYSA-N 0 1 489.338 5.108 1 10 JKCFMN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(I)cc32)cc1 ZINC000026842346 563036966 /nfs/dbraw/zinc/03/69/66/563036966.db2.gz XRZXHQSCWZQSDG-UHFFFAOYSA-N 0 1 489.338 5.108 1 10 JKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(-c3ccccc3)cccc21 ZINC000026847520 563037147 /nfs/dbraw/zinc/03/71/47/563037147.db2.gz JSOQDHUXTPVCPG-UHFFFAOYSA-N 0 1 469.566 6.179 1 10 JKCFMN Cc1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027732422 563050795 /nfs/dbraw/zinc/05/07/95/563050795.db2.gz MNHLSSMUSMGAJL-UHFFFAOYSA-N 0 1 454.983 5.531 1 10 JKCFMN CN(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201481 563178172 /nfs/dbraw/zinc/17/81/72/563178172.db2.gz DJVRJXHKZLPILB-NRFANRHFSA-N 0 1 468.066 5.919 1 10 JKCFMN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2nccs2)CC1 ZINC000045300750 563185652 /nfs/dbraw/zinc/18/56/52/563185652.db2.gz GWKZXFCNCDHVIB-UHFFFAOYSA-N 0 1 451.983 5.116 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323371 563188790 /nfs/dbraw/zinc/18/87/90/563188790.db2.gz HFNIGVRJXHFEMY-GOSISDBHSA-N 0 1 457.948 6.342 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323371 563188791 /nfs/dbraw/zinc/18/87/91/563188791.db2.gz HFNIGVRJXHFEMY-GOSISDBHSA-N 0 1 457.948 6.342 1 10 JKCFMN COc1ccc(N2CCN(CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000045484106 563195346 /nfs/dbraw/zinc/19/53/46/563195346.db2.gz WVZOKEJXKSFVQJ-UHFFFAOYSA-N 0 1 471.645 5.239 1 10 JKCFMN CN1CCN(c2ccc(CNC(=O)c3cccc4c(-c5ccc(F)c(F)c5)coc43)cc2)CC1 ZINC000061907349 563210601 /nfs/dbraw/zinc/21/06/01/563210601.db2.gz OOWLTILQJBXVKL-UHFFFAOYSA-N 0 1 461.512 5.060 3 10 JKCFMN O[C@@H](COc1cccc2ncccc21)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1 ZINC000013652243 562981764 /nfs/dbraw/zinc/98/17/64/562981764.db2.gz HJWZRRYPSQUMGA-AREMUKBSSA-N 0 1 476.620 5.671 1 10 JKCFMN O[C@H](COc1cccc2ncccc21)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1 ZINC000013652244 562981800 /nfs/dbraw/zinc/98/18/00/562981800.db2.gz HJWZRRYPSQUMGA-SANMLTNESA-N 0 1 476.620 5.671 1 10 JKCFMN CCN1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1 ZINC000013671944 562982657 /nfs/dbraw/zinc/98/26/57/562982657.db2.gz NFOYAHBROWDAQX-IZZDOVSWSA-N 0 1 484.522 5.236 1 10 JKCFMN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1ccc(N(C)C)cc1)c1ccccc1 ZINC000013737271 562986115 /nfs/dbraw/zinc/98/61/15/562986115.db2.gz ARQJRBOKOVYIDP-MUUNZHRXSA-N 0 1 472.677 6.652 1 10 JKCFMN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013747129 562988373 /nfs/dbraw/zinc/98/83/73/562988373.db2.gz SLTFBWXIDUVFSF-NVQSTNCTSA-N 0 1 498.656 6.044 1 10 JKCFMN CC(C)CCN(c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026497569 563028852 /nfs/dbraw/zinc/02/88/52/563028852.db2.gz VFKMZDWOAHCUAR-MHZLTWQESA-N 0 1 499.744 5.113 1 10 JKCFMN Cc1cccc2c1nc1cc(Br)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027732415 563050760 /nfs/dbraw/zinc/05/07/60/563050760.db2.gz ANPVMKNHBQXBGN-UHFFFAOYSA-N 0 1 499.434 5.640 1 10 JKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1 ZINC000036412652 563130008 /nfs/dbraw/zinc/13/00/08/563130008.db2.gz HHIFURJBSOMROQ-UHFFFAOYSA-N 0 1 463.386 5.718 1 10 JKCFMN Cc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000043202578 563168564 /nfs/dbraw/zinc/16/85/64/563168564.db2.gz DHYYLOKUACFMGS-UHFFFAOYSA-N 0 1 463.283 5.034 1 10 JKCFMN COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000058553292 563207275 /nfs/dbraw/zinc/20/72/75/563207275.db2.gz WGUGCNCYMARFHZ-ACHIHNKUSA-N 0 1 460.621 6.428 1 10 JKCFMN COc1ccc(-c2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)c3occc32)c(C)c1 ZINC000061905440 563210292 /nfs/dbraw/zinc/21/02/92/563210292.db2.gz OBYKXRHIFPIHOI-UHFFFAOYSA-N 0 1 469.585 5.099 3 10 JKCFMN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1 ZINC000001887700 562924020 /nfs/dbraw/zinc/92/40/20/562924020.db2.gz ARQJRBOKOVYIDP-NDEPHWFRSA-N 0 1 472.677 6.652 1 10 JKCFMN CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1 ZINC000013671935 562982649 /nfs/dbraw/zinc/98/26/49/562982649.db2.gz WYHCKMLXSRWVQF-IZZDOVSWSA-N 0 1 484.522 5.236 1 10 JKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc21 ZINC000026003194 563021400 /nfs/dbraw/zinc/02/14/00/563021400.db2.gz OMWDRBUUMHVGEL-UHFFFAOYSA-N 0 1 472.364 5.274 1 10 JKCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc21 ZINC000026937548 563037563 /nfs/dbraw/zinc/03/75/63/563037563.db2.gz MVKLKJAUOMQWFK-UHFFFAOYSA-N 0 1 486.391 5.583 1 10 JKCFMN C[C@@H]1CN(c2cccc([N-]S(=O)(=O)c3ccc(-c4ccc(Cl)s4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000034662461 563114533 /nfs/dbraw/zinc/11/45/33/563114533.db2.gz SSIYYWZJHDIOEX-IYBDPMFKSA-N 0 1 462.040 5.056 1 10 JKCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000038802788 563135543 /nfs/dbraw/zinc/13/55/43/563135543.db2.gz AWMBKXODVABIDV-UHFFFAOYSA-N 0 1 473.392 5.173 1 10 JKCFMN O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccccc4)[C@@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000045285770 563183872 /nfs/dbraw/zinc/18/38/72/563183872.db2.gz YQQVSSKWZKOZDA-AREMUKBSSA-N 0 1 492.962 7.175 1 10 JKCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4C)cc3)CC2)c(OC)c1 ZINC000045300060 563185495 /nfs/dbraw/zinc/18/54/95/563185495.db2.gz QZLKOSYCBDWGRT-UHFFFAOYSA-N 0 1 487.644 5.011 1 10 JKCFMN Fc1ccc(N2CCN(CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000045483934 563195253 /nfs/dbraw/zinc/19/52/53/563195253.db2.gz YGOKVFBUOMBXKJ-UHFFFAOYSA-N 0 1 459.609 5.370 1 10 JKCFMN CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc43)cc2)CC1 ZINC000061896249 563209802 /nfs/dbraw/zinc/20/98/02/563209802.db2.gz VLMVUVCWYJNQIO-UHFFFAOYSA-N 0 1 461.512 5.060 3 10 JKCFMN Cc1cc(C)c(NC(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)C2CCCCCC2)c(C)c1 ZINC000013779993 562991701 /nfs/dbraw/zinc/99/17/01/562991701.db2.gz FKOCTXNQBINOCN-UHFFFAOYSA-N 0 1 462.682 6.121 1 10 JKCFMN CCCN1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805183 562995132 /nfs/dbraw/zinc/99/51/32/562995132.db2.gz BZIBNCUWDSRNQB-GOSISDBHSA-N 0 1 469.217 5.478 1 10 JKCFMN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc32)cc1)OC ZINC000026001892 563021309 /nfs/dbraw/zinc/02/13/09/563021309.db2.gz QNUHFKNNJCCKGV-UHFFFAOYSA-N 0 1 472.279 6.707 1 10 JKCFMN CCCN(C)/N=N/c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026847301 563037143 /nfs/dbraw/zinc/03/71/43/563037143.db2.gz UKGPMICFOCOZTE-ORIPQNMZSA-N 0 1 462.579 5.844 1 10 JKCFMN COc1ccc2c(c1)nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026941759 563037780 /nfs/dbraw/zinc/03/77/80/563037780.db2.gz XTDMDRLSVIECGW-UHFFFAOYSA-N 0 1 457.939 5.174 1 10 JKCFMN CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2nc2cc(Br)ccc21 ZINC000029332970 563100669 /nfs/dbraw/zinc/10/06/69/563100669.db2.gz KESZVTSFRHLPLI-UHFFFAOYSA-N 0 1 451.324 6.114 1 10 JKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc21 ZINC000029469562 563104435 /nfs/dbraw/zinc/10/44/35/563104435.db2.gz GQRLSRLRIKCRIG-UHFFFAOYSA-N 0 1 471.380 5.307 1 10 JKCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc21 ZINC000029476704 563104941 /nfs/dbraw/zinc/10/49/41/563104941.db2.gz ZRBWYTGZESGQEN-UHFFFAOYSA-N 0 1 485.407 5.616 1 10 JKCFMN CSc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1 ZINC000034209849 563112538 /nfs/dbraw/zinc/11/25/38/563112538.db2.gz OPIWOFMKUXUEKS-UHFFFAOYSA-N 0 1 475.035 5.786 1 10 JKCFMN COc1cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C ZINC000043059657 563165552 /nfs/dbraw/zinc/16/55/52/563165552.db2.gz OXPFVHBUHXXECD-WOJGMQOQSA-N 0 1 478.585 6.816 1 10 JKCFMN CN(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187300 563174326 /nfs/dbraw/zinc/17/43/26/563174326.db2.gz AZDCECKQUJTDOU-NRFANRHFSA-N 0 1 451.611 5.405 1 10 JKCFMN COc1ccccc1NC(=O)O[C@H](COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1 ZINC000045228513 563180418 /nfs/dbraw/zinc/18/04/18/563180418.db2.gz RKROHGIMTCVTMN-VWLOTQADSA-N 0 1 473.573 5.063 1 10 JKCFMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045230790 563181183 /nfs/dbraw/zinc/18/11/83/563181183.db2.gz YDRLXFKXZJHQFF-HHHXNRCGSA-N 0 1 470.440 7.107 1 10 JKCFMN CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3ccccc3ccc21 ZINC000027727926 563050573 /nfs/dbraw/zinc/05/05/73/563050573.db2.gz FDIZUUVSMFGSRY-UHFFFAOYSA-N 0 1 456.571 5.722 1 10 JKCFMN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCCN1CCCCC1 ZINC000028568271 563070038 /nfs/dbraw/zinc/07/00/38/563070038.db2.gz KSKXCLMAVSEKHS-UHFFFAOYSA-N 0 1 483.520 5.013 1 10 JKCFMN Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c2)o1 ZINC000029131395 563097173 /nfs/dbraw/zinc/09/71/73/563097173.db2.gz MKSXAEYEPZJNDW-UHFFFAOYSA-N 0 1 467.573 5.025 1 10 JKCFMN CC(C)(C)c1ccc(CCNC(=S)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1 ZINC000029132733 563097480 /nfs/dbraw/zinc/09/74/80/563097480.db2.gz YGDPRDIFFZDCCI-UHFFFAOYSA-N 0 1 453.435 5.177 1 10 JKCFMN O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccccc4)[C@H](c4ccc(Cl)cc4)C3)c2o1 ZINC000045285768 563183887 /nfs/dbraw/zinc/18/38/87/563183887.db2.gz YQQVSSKWZKOZDA-SANMLTNESA-N 0 1 492.962 7.175 1 10 JKCFMN COc1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2c2ccccc2)cc1 ZINC000045289941 563184786 /nfs/dbraw/zinc/18/47/86/563184786.db2.gz BDWUSBKVJNXKAQ-MHZLTWQESA-N 0 1 488.543 6.530 1 10 JKCFMN